(3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide

C23H29ClN2O5S — CID 100675418

IUPAC(3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1OC(C)C
InChIInChI=1S/C23H29ClN2O5S/c1-16(2)31-21-11-6-17(13-22(21)30-3)14-25-23(27)18-5-4-12-26(15-18)32(28,29)20-9-7-19(24)8-10-20/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyOBBNRGHBJOGFGA-SFHVURJKSA-N
MW481.01 g/mol
LogP3.85
Rot. Bonds8

About (3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 100675418) has the molecular formula C23H29ClN2O5S and a molecular weight of 481.01 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID100675418
Molecular FormulaC23H29ClN2O5S
Molecular Weight481.01 g/mol
Exact Mass480.15
IUPAC Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1OC(C)C
InChIInChI=1S/C23H29ClN2O5S/c1-16(2)31-21-11-6-17(13-22(21)30-3)14-25-23(27)18-5-4-12-26(15-18)32(28,29)20-9-7-19(24)8-10-20/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyOBBNRGHBJOGFGA-SFHVURJKSA-N
XLogP3.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.01
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549955
1-(4-chlorophenyl)sulfonyl-N-[3-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 133189543
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43872945
1-(4-methoxyphenyl)sulfonyl-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 53282820
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 28550165
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861831
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550467
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 47002026
(3R)-N-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302674

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide (CID 100675418) is (3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide is COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1OC(C)C.
What is the InChIKey of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is OBBNRGHBJOGFGA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29ClN2O5S/c1-16(2)31-21-11-6-17(13-22(21)30-3)14-25-23(27)18-5-4-12-26(15-18)32(28,29)20-9-7-19(24)8-10-20/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3,(H,25,27)/t18-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 481.01 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 100675418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).